5-[(3-azanylpyridin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione bromide

Systemtic Name: 5-[(3-azanylpyridin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione bromide Openeye Name: 5-[(3-aminopyridin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione bromide CAS Name: 5-[(3-amino-1-pyridin-1-iumyl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione bromide IUPAC Name: 5-[(3-aminopyridin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione bromide Traditional Name: 5-[(3-aminopyridin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-quinone bromide Formula: C14H12BrN5O4 MolecularWeight: 394.18018

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)CC2=CC(=CC3=C2NC(=O)C(=O)N3)[N+](=O)[O-])N.[Br-]

Isomeric SMILES

C1=CC(=C[N+](=C1)CC2=CC(=CC3=C2NC(=O)C(=O)N3)[N+](=O)[O-])N.[Br-]

InChI

InChI=1S/C14H11N5O4.BrH/c15-9-2-1-3-18(7-9)6-8-4-10(19(22)23)5-11-12(8)17-14(21)13(20)16-11;/h1-5,7H,6,15H2,(H-,16,17,20,21);1H